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Showing metabocard for 10-Undecen-2-one (HMDB0033577)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:19:16 UTC
Update Date2023-02-21 17:23:27 UTC
HMDB IDHMDB0033577
Secondary Accession Numbers
  • HMDB33577
Metabolite Identification
Common Name10-Undecen-2-one
Description10-Undecen-2-one belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, 10-undecen-2-one is considered to be an oxygenated hydrocarbon. 10-Undecen-2-one is a citrus and fatty tasting compound. Based on a literature review very few articles have been published on 10-Undecen-2-one.
Structure
Data?1677000207
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033577 (10-Undecen-2-one)

  Mrv0541 05061307132D          

 12 11  0  0  0  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
M  END
Download

3D MOL for HMDB0033577 (10-Undecen-2-one)

HMDB0033577
     RDKit          3D
10-Undecen-2-one
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.4275    0.0867    1.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5142    0.6211    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3607    0.5447   -0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457   -0.1864    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -0.2886   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -1.0607    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2454   -1.2159   -0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8955    0.0559   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3227    0.9403   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935    0.2366    0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7466    0.5101    0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9301   -0.5772    1.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -0.4065    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766    0.1514    2.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4269    1.1185    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6982   -0.0629   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    1.5366   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472   -1.2260    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706    0.3204    1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154   -0.8814   -1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518    0.7238   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186   -0.5014    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989   -2.0547    0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9539   -1.7545   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9594   -1.9186   -0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792    0.5959   -1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8379   -0.2306   -1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669    1.3572    0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323    1.8213   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0511    1.2883    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3058   -0.4328    0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9946    0.8893   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
M  END
Download

3D SDF for HMDB0033577 (10-Undecen-2-one)

  Mrv0541 05061307132D          

 12 11  0  0  0  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033577

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)CCCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O/c1-3-4-5-6-7-8-9-10-11(2)12/h3H,1,4-10H2,2H3

> <INCHI_KEY>
FJHNSGVMPSITEQ-UHFFFAOYSA-N

> <FORMULA>
C11H20O

> <MOLECULAR_WEIGHT>
168.2759

> <EXACT_MASS>
168.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.713121469959393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
undec-10-en-2-one

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
3.6148083239999997

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.64344776064089

> <JCHEM_PKA_STRONGEST_BASIC>
-7.270866249933899

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
53.0728

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
undec-10-en-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033577 (10-Undecen-2-one)

HMDB0033577
     RDKit          3D
10-Undecen-2-one
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.4275    0.0867    1.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5142    0.6211    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3607    0.5447   -0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457   -0.1864    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -0.2886   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -1.0607    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2454   -1.2159   -0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8955    0.0559   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3227    0.9403   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935    0.2366    0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7466    0.5101    0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9301   -0.5772    1.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -0.4065    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766    0.1514    2.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4269    1.1185    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6982   -0.0629   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    1.5366   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472   -1.2260    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706    0.3204    1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154   -0.8814   -1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518    0.7238   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186   -0.5014    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989   -2.0547    0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9539   -1.7545   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9594   -1.9186   -0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792    0.5959   -1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8379   -0.2306   -1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669    1.3572    0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323    1.8213   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0511    1.2883    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3058   -0.4328    0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9946    0.8893   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
M  END
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PDB for HMDB0033577 (10-Undecen-2-one)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      19.909   3.795   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   11                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    2   10   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0033577 (10-Undecen-2-one)

COMPND    HMDB0033577
HETATM    1  C1  UNL     1       4.428   0.087   1.557  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.514   0.621   0.352  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.361   0.545  -0.564  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.246  -0.186   0.099  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.015  -0.289  -0.820  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.009  -1.061   0.024  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.245  -1.216  -0.781  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.896   0.056  -1.208  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.323   0.940  -0.073  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.293   0.237   0.782  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.747   0.510   0.656  1.00  0.00           C  
HETATM   12  O1  UNL     1      -2.930  -0.577   1.603  1.00  0.00           O  
HETATM   13  H1  UNL     1       3.543  -0.407   1.901  1.00  0.00           H  
HETATM   14  H2  UNL     1       5.277   0.151   2.210  1.00  0.00           H  
HETATM   15  H3  UNL     1       5.427   1.119   0.026  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.698  -0.063  -1.448  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.051   1.537  -0.953  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.547  -1.226   0.345  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.871   0.320   1.010  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.215  -0.881  -1.711  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.652   0.724  -1.014  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.119  -0.501   0.954  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.399  -2.055   0.250  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.954  -1.754  -1.732  1.00  0.00           H  
HETATM   25  H13 UNL     1      -1.959  -1.919  -0.282  1.00  0.00           H  
HETATM   26  H14 UNL     1      -1.279   0.596  -1.925  1.00  0.00           H  
HETATM   27  H15 UNL     1      -2.838  -0.231  -1.755  1.00  0.00           H  
HETATM   28  H16 UNL     1      -1.467   1.357   0.498  1.00  0.00           H  
HETATM   29  H17 UNL     1      -2.832   1.821  -0.518  1.00  0.00           H  
HETATM   30  H18 UNL     1      -5.051   1.288   1.378  1.00  0.00           H  
HETATM   31  H19 UNL     1      -5.306  -0.433   0.830  1.00  0.00           H  
HETATM   32  H20 UNL     1      -4.995   0.889  -0.370  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9   26   27
CONECT    9   10   28   29
CONECT   10   11   12   12
CONECT   11   30   31   32
END
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SMILES for HMDB0033577 (10-Undecen-2-one)

CC(=O)CCCCCCCC=C
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INCHI for HMDB0033577 (10-Undecen-2-one)

InChI=1S/C11H20O/c1-3-4-5-6-7-8-9-10-11(2)12/h3H,1,4-10H2,2H3
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SynonymsNot Available
Chemical FormulaC11H20O
Average Molecular Weight168.2759
Monoisotopic Molecular Weight168.151415262
IUPAC Nameundec-10-en-2-one
Traditional Nameundec-10-en-2-one
CAS Registry Number36219-73-5
SMILES
CC(=O)CCCCCCCC=C
InChI Identifier
InChI=1S/C11H20O/c1-3-4-5-6-7-8-9-10-11(2)12/h3H,1,4-10H2,2H3
InChI KeyFJHNSGVMPSITEQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point254.00 to 255.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility57.4 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.626 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011651
KNApSAcK IDC00058095
Chemspider ID106272
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound118928
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1586671
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .